Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -783.993749 |
Energy at 298.15K | -783.996603 |
HF Energy | -783.046324 |
Nuclear repulsion energy | 283.730583 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1087 | 1035 | 52.27 | |||
2 | A1 | 665 | 634 | 204.16 | |||
3 | A1 | 489 | 465 | 0.62 | |||
4 | E | 1342 | 1278 | 268.02 | |||
4 | E | 1342 | 1278 | 268.02 | |||
5 | E | 536 | 510 | 34.54 | |||
5 | E | 536 | 510 | 34.54 | |||
6 | E | 352 | 336 | 1.11 | |||
6 | E | 352 | 336 | 1.11 |
A | B | C |
---|---|---|
0.17435 | 0.16007 | 0.16007 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.000 | 0.000 | -1.552 |
Cl2 | 0.000 | 0.000 | 0.170 |
O3 | 0.000 | 1.420 | 0.462 |
O4 | -1.229 | -0.710 | 0.462 |
O5 | 1.229 | -0.710 | 0.462 |
F1 | Cl2 | O3 | O4 | O5 | |
---|---|---|---|---|---|
F1 | 1.7216 | 2.4636 | 2.4636 | 2.4636 | Cl2 | 1.7216 | 1.4492 | 1.4492 | 1.4492 | O3 | 2.4636 | 1.4492 | 2.4587 | 2.4587 | O4 | 2.4636 | 1.4492 | 2.4587 | 2.4587 | O5 | 2.4636 | 1.4492 | 2.4587 | 2.4587 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 101.619 | F1 | Cl2 | O4 | 101.619 | |
F1 | Cl2 | O5 | 101.619 | O3 | Cl2 | O4 | 116.050 | |
O3 | Cl2 | O5 | 116.050 | O4 | Cl2 | O5 | 116.050 |
Electronic state